REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1pua_1_B DATA FIRST_RESID 305 DATA SEQUENCE QTARKXTGGK APRKQLASK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 305 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 305 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 305 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 306 T N 0.683 115.237 114.554 -0.000 0.000 3.558 306 T HA -0.269 4.081 4.350 -0.000 0.000 0.391 306 T C 0.621 175.321 174.700 -0.000 0.000 0.766 306 T CA 1.167 63.267 62.100 -0.000 0.000 1.951 306 T CB -0.945 67.923 68.868 -0.000 0.000 1.743 306 T HN 0.676 8.916 8.240 -0.000 0.000 0.688 307 A N 1.601 124.421 122.820 -0.000 0.000 1.865 307 A HA 0.456 4.776 4.320 -0.000 0.000 0.216 307 A C 1.327 178.911 177.584 -0.000 0.000 1.315 307 A CA 0.794 52.831 52.037 -0.000 0.000 0.605 307 A CB 0.060 19.060 19.000 -0.000 0.000 0.984 307 A HN 0.584 8.734 8.150 -0.000 0.000 0.470 308 R N -1.031 119.469 120.500 -0.000 0.000 3.305 308 R HA -0.105 4.235 4.340 -0.000 0.000 0.268 308 R C -1.031 175.269 176.300 -0.000 0.000 1.087 308 R CA 1.244 57.344 56.100 -0.000 0.000 0.725 308 R CB -2.542 27.758 30.300 -0.000 0.000 1.233 308 R HN 0.903 9.173 8.270 -0.000 0.000 0.416 312 G N -0.085 108.715 108.800 -0.000 0.000 2.521 312 G HA2 0.500 4.460 3.960 -0.000 0.000 0.589 312 G HA3 0.500 4.460 3.960 -0.000 0.000 0.589 312 G C -0.397 174.503 174.900 -0.000 0.000 1.501 312 G CA -0.047 45.053 45.100 -0.000 0.000 0.887 312 G HN 1.439 9.729 8.290 -0.000 0.000 0.654 313 G N 1.041 109.841 108.800 -0.000 0.000 2.609 313 G HA2 0.694 4.654 3.960 -0.000 0.000 0.308 313 G HA3 0.694 4.654 3.960 -0.000 0.000 0.308 313 G C 0.258 175.158 174.900 -0.000 0.000 1.369 313 G CA -0.589 44.511 45.100 -0.000 0.000 0.958 313 G HN 0.748 9.038 8.290 -0.000 0.000 0.499 314 K N 0.626 121.026 120.400 -0.000 0.000 2.293 314 K HA 0.436 4.756 4.320 -0.000 0.000 0.248 314 K C 0.406 177.006 176.600 -0.000 0.000 1.094 314 K CA 0.338 56.625 56.287 -0.000 0.000 0.824 314 K CB 0.389 32.889 32.500 -0.000 0.000 1.106 314 K HN 0.616 8.866 8.250 -0.000 0.000 0.514 315 A N 1.249 124.069 122.820 -0.000 0.000 3.448 315 A HA 0.245 4.565 4.320 -0.000 0.000 0.232 315 A C -2.496 175.088 177.584 -0.000 0.000 1.018 315 A CA -0.946 51.091 52.037 -0.000 0.000 0.996 315 A CB -0.160 18.840 19.000 -0.000 0.000 1.283 315 A HN 0.436 8.586 8.150 -0.000 0.000 0.586 316 P HA 0.401 4.821 4.420 -0.000 0.000 0.283 316 P C 0.803 178.103 177.300 -0.000 0.000 1.412 316 P CA -0.460 62.640 63.100 -0.000 0.000 0.912 316 P CB 0.994 32.694 31.700 -0.000 0.000 1.132 317 R N 2.828 123.328 120.500 -0.000 0.000 2.127 317 R HA 0.048 4.388 4.340 -0.000 0.000 0.219 317 R C 0.506 176.806 176.300 -0.000 0.000 1.133 317 R CA 1.245 57.345 56.100 -0.000 0.000 0.890 317 R CB -0.137 30.163 30.300 -0.000 0.000 0.804 317 R HN 0.519 8.789 8.270 -0.000 0.000 0.443 318 K N -0.004 120.396 120.400 -0.000 0.000 2.584 318 K HA 0.053 4.373 4.320 -0.000 0.000 0.260 318 K C 0.330 176.930 176.600 -0.000 0.000 0.949 318 K CA -0.309 55.978 56.287 -0.000 0.000 0.888 318 K CB 1.111 33.611 32.500 -0.000 0.000 1.330 318 K HN 0.209 8.459 8.250 -0.000 0.000 0.432 319 Q N 0.269 120.069 119.800 -0.000 0.000 2.522 319 Q HA -0.094 4.246 4.340 -0.000 0.000 0.216 319 Q C 0.737 176.737 176.000 -0.000 0.000 0.986 319 Q CA 1.615 57.418 55.803 -0.000 0.000 0.901 319 Q CB -0.975 27.763 28.738 -0.000 0.000 0.954 319 Q HN 0.536 8.806 8.270 -0.000 0.000 0.502 320 L N 1.037 122.260 121.223 -0.000 0.000 2.334 320 L HA 0.751 5.091 4.340 -0.000 0.000 0.286 320 L C 0.602 177.472 176.870 -0.000 0.000 1.108 320 L CA -0.035 54.805 54.840 -0.000 0.000 0.875 320 L CB -0.335 41.724 42.059 -0.000 0.000 1.246 320 L HN 0.387 8.617 8.230 -0.000 0.000 0.439 321 A N 2.534 125.354 122.820 -0.000 0.000 2.252 321 A HA 0.894 5.214 4.320 -0.000 0.000 0.305 321 A C 0.684 178.268 177.584 -0.000 0.000 1.097 321 A CA 0.016 52.053 52.037 -0.000 0.000 0.849 321 A CB 1.154 20.154 19.000 -0.000 0.000 1.142 321 A HN 2.234 10.384 8.150 -0.000 0.000 0.499 322 S N 0.147 115.847 115.700 -0.000 0.000 2.944 322 S HA 0.255 4.725 4.470 -0.000 0.000 0.151 322 S C -1.214 173.386 174.600 -0.000 0.000 0.679 322 S CA -0.547 57.653 58.200 -0.000 0.000 0.788 322 S CB -0.736 62.464 63.200 -0.000 0.000 1.439 322 S HN 0.759 9.069 8.310 -0.000 0.000 0.533 323 K N 0.000 120.400 120.400 -0.000 0.000 2.780 323 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 323 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 323 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 323 K HN 0.000 8.250 8.250 -0.000 0.000 0.543